(2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid

C19H11F6N3O2 — CID 166726351

IUPAC(2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid
SMILESO=C(O)N(Cc1ccc(F)cc1F)c1ccc(-c2cncc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C19H11F6N3O2/c20-12-2-1-10(14(22)6-12)9-28(18(29)30)16-4-3-15(27-17(16)19(23,24)25)11-5-13(21)8-26-7-11/h1-8H,9H2,(H,29,30)
InChIKeyNXTMKHWADDFCJA-UHFFFAOYSA-N
MW427.30 g/mol
LogP5.26
Rot. Bonds4

About (2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid

(2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid (PubChem CID 166726351) has the molecular formula C19H11F6N3O2 and a molecular weight of 427.30 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Name(2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid
PubChem CID166726351
Molecular FormulaC19H11F6N3O2
Molecular Weight427.30 g/mol
Exact Mass427.08
IUPAC Name(2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid
SMILESO=C(O)N(Cc1ccc(F)cc1F)c1ccc(-c2cncc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C19H11F6N3O2/c20-12-2-1-10(14(22)6-12)9-28(18(29)30)16-4-3-15(27-17(16)19(23,24)25)11-5-13(21)8-26-7-11/h1-8H,9H2,(H,29,30)
InChIKeyNXTMKHWADDFCJA-UHFFFAOYSA-N
XLogP5.26
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.30
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid?
The IUPAC name of (2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid (CID 166726351) is (2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid.
What is the SMILES notation for (2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid?
The canonical SMILES for (2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid is O=C(O)N(Cc1ccc(F)cc1F)c1ccc(-c2cncc(F)c2)nc1C(F)(F)F.
What is the InChIKey of (2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid?
The InChIKey is NXTMKHWADDFCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N3O2/c20-12-2-1-10(14(22)6-12)9-28(18(29)30)16-4-3-15(27-17(16)19(23,24)25)11-5-13(21)8-26-7-11/h1-8H,9H2,(H,29,30).
What are the key properties of (2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid?
(2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid has a molecular weight of 427.30 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methyl-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]carbamic acid is sourced from PubChem (CID 166726351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).